Information card for entry 2006494

Structure parameters

• Formula: C14 H18 Cl N3 O4
• Calculated formula: C14 H18 Cl N3 O4
• SMILES: [Cl-].O=C(N/N=C(/c1[nH+]cccc1)C)c1c(O)cccc1.O.O
• Title of publication: 2-[1-(Salicyloylhydrazono)ethyl]pyridinium Chloride Dihydrate at 173K
• Authors of publication: Abboud, Khalil A.; Ortiz, Carlos G.; Palenik, Ruth C.; Palenik, Gus J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1322 - 1323
• a: 7.6381 ± 0.0002 Å
• b: 8.0844 ± 0.0001 Å
• c: 12.5955 ± 0.0004 Å
• α: 99.042 ± 0.001°
• β: 93.042 ± 0.002°
• γ: 92.225 ± 0.002°
• Cell volume: 766.14 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.09
• Goodness-of-fit parameter for all reflections: 1.094
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No